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GaAg3F6

Alexandria ALEX

Alex-ID: agm005961878 · Space group: C2/m (#12)

Basic Information

Formula
GaAg3F6
Alex-ID
agm005961878
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
147.32
ų
Cell a
5.9912
Å
Cell b
5.8888
Å
Cell c
5.8888
Å
α angle
58.46
°
β angle
61.05
°
γ angle
61.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaAg3F6
Ga
1.00 · 10.0%
Ag
3.00 · 30.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-1.9355
eV/atom
Corrected total energy
-39.4611
eV
Raw total energy
-39.4611
eV

Electronic Structure

Indirect band gap
1.1090
eV
Direct band gap
1.1090
eV
DOS at Fermi level
-0.0069
Total magnetisation
0.1735
μB

Additional Information

Prototype ID

AB3C6_7_spg12

Decomposition

GaAg3F6

Computed at

2023-09-15 01:22:36

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005961878).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005961878
data_agm005961878
_cell_length_a     5.99117
_cell_length_b     5.88875
_cell_length_c     5.88875
_cell_angle_alpha  58.45807
_cell_angle_beta   61.04723
_cell_angle_gamma  61.04722
_cell_volume       147.32371
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.25546 0.25230 0.25230 1.00000
  Ag2 Ag 0.74454 0.74770 0.74770 1.00000
  Ag3 Ag 0.00000 0.00000 0.00000 1.00000
  F1 F 0.35838 0.19489 0.66633 1.00000
  F2 F 0.64162 0.33367 0.80511 1.00000
  F3 F 0.64162 0.80511 0.33367 1.00000
  F4 F 0.35838 0.66633 0.19489 1.00000
  F5 F 0.17231 0.70512 0.70512 1.00000
  F6 F 0.82769 0.29488 0.29488 1.00000
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